Holstein polaron transport from numerically "exact" real-time quantum dynamics simulations
arXiv:2306.13328 · doi:10.1063/5.0165532
Abstract
Numerically "exact" methods addressing the dynamics of coupled electron--phonon systems have been intensively developed. Nevertheless, the corresponding results for the electron mobility are scarce, even for the one-dimensional (1d) Holstein model. Building on our recent progress on single-particle properties, here, we develop the momentum-space hierarchical equations of motion (HEOM) method to evaluate real-time two-particle correlation functions of the 1d Holstein model at finite temperature. We compute numerically "exact" dynamics of the current--current correlation function up to real times sufficiently long to capture the electron's diffusive motion and provide reliable results for in a wide range of model parameters. In contrast to the smooth ballistic-to-diffusive crossover in the weak-coupling regime, we observe a temporally limited slow-down of the electron on intermediate time scales already in the intermediate-coupling regime, which translates to a finite-frequency peak in the optical response. Our momentum-space formulation lowers the numerical effort with respect to existing HEOM-method implementations, while we remove the numerical instabilities inherent to the undamped-mode HEOM by devising an appropriate hierarchy closing scheme. Still, our HEOM remains unstable at too low temperatures, for too strong electron--phonon coupling, and for too fast phonons.
arXiv commentfinal, published version; main text: 23 pages, 8 figures; supplementary material contains detailed information on the dataset available at https://doi.org/10.5281/zenodo.8068546
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